1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C30H35F2N5O6S — CID 53386757

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 53386757) has the molecular formula C30H35F2N5O6S and a molecular weight of 631.70 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 53386757
• Molecular Formula: C30H35F2N5O6S
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.23
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CCOCCn1c(=O)c2c(CN(C)CCOC)c(-c3ccc(NC(=O)NOC)cc3)sc2n(Cc2c(F)cccc2F)c1=O
• InChI: InChI=1S/C30H35F2N5O6S/c1-5-43-16-14-36-27(38)25-22(17-35(2)13-15-41-3)26(19-9-11-20(12-10-19)33-29(39)34-42-4)44-28(25)37(30(36)40)18-21-23(31)7-6-8-24(21)32/h6-12H,5,13-18H2,1-4H3,(H2,33,34,39)
• InChIKey: GRKANJRMMDQVRY-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 53386757) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CCOCCn1c(=O)c2c(CN(C)CCOC)c(-c3ccc(NC(=O)NOC)cc3)sc2n(Cc2c(F)cccc2F)c1=O.

What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is GRKANJRMMDQVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O6S/c1-5-43-16-14-36-27(38)25-22(17-35(2)13-15-41-3)26(19-9-11-20(12-10-19)33-29(39)34-42-4)44-28(25)37(30(36)40)18-21-23(31)7-6-8-24(21)32/h6-12H,5,13-18H2,1-4H3,(H2,33,34,39).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 631.70 g/mol, XLogP of 4.02, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-ethoxyethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 53386757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).